53001 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 13 14 15 16 7 8 17 29 17 6 9 10 10 16 7 18 19 20 21 11 12 16 22 23 14 24 15 25 14 15 17 26 27 28 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 5.3147 6.1808 4.4487 3.5827 2.5 4.4487 4.4487 5.3147 2.6691 3.4782 4.4487 6.1808 5.3147 4.4487 6.1808 2 5.3147 4.6608 5.0593 4.2366 3.8381 2.5402 3.9389 3.9118 6.7177 3.9118 6.7177 1.3834 6.1808 -0.9588 3.5412 3.5412 -2.9588 -4.1612 -2.4588 -1.4588 0.0412 -2.552 -3.9533 0.5412 0.5412 2.0412 1.5412 1.5412 -3.2952 3.0412 -3.0414 -2.3511 -0.8762 -1.5664 -1.9456 -4.3682 0.2312 0.2312 1.8512 1.8512 -3.2304 4.1612 8 8 8 8 8 8 8 8 8 8 8 4 4 5 5 8 8 9 11 12 13 13 9 10 10 16 11 12 16 14 15 14 15 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 252 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C073300000000000000000000000000000016000000030000000000000000001C000001E00000800000C04E19A063D9E970C1600A80230F76C0002882D3532A009C8011E38C88E6E32843D1A937920ACC01398B9A788EC2CCE20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(2-imidazol-1-ylethoxy)benzoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[2-(1-imidazolyl)ethoxy]benzoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(2-imidazol-1-ylethoxy)benzoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(2-imidazol-1-ylethoxy)benzoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(2-imidazol-1-ylethoxy)benzoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(2-imidazol-1-ylethoxy)benzoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C12H12N2O3/c15-12(16)10-1-3-11(4-2-10)17-8-7-14-6-5-13-9-14/h1-6,9H,7-8H2,(H,15,16) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 XQGZSYKGWHUSDH-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 232.08479225 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C12H12N2O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 232.23 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC=C1C(=O)O)OCCN2C=CN=C2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC=C1C(=O)O)OCCN2C=CN=C2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 64.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 232.08479225 17 0 0 0 0 0 0 0 1 1